N-(5-Cyanothiazol-2-yl)-4-phenoxybutanamide

ID: ALA4549436

Chembl Id: CHEMBL4549436

PubChem CID: 145420093

Max Phase: Preclinical

Molecular Formula: C14H13N3O2S

Molecular Weight: 287.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnc(NC(=O)CCCOc2ccccc2)s1

Standard InChI:  InChI=1S/C14H13N3O2S/c15-9-12-10-16-14(20-12)17-13(18)7-4-8-19-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-8H2,(H,16,17,18)

Standard InChI Key:  FSSKJYAKNOXFJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4549436

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 287.34

Molecular Weight (Monoisotopic): 287.0728

AlogP: 2.81

#Rotatable Bonds: 6

Polar Surface Area: 75.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.93

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.85

References

1. Nguyen W, Jacobson J, Jarman KE, Jousset Sabroux H, Harty L, McMahon J, Lewin SR, Purcell DF, Sleebs BE..  (2019)  Identification of 5-Substituted 2-Acylaminothiazoles That Activate Tat-Mediated Transcription in HIV-1 Latency Models.,  62  (10): [PMID:30973727] [10.1021/acs.jmedchem.9b00462]

Source

Source(1):

• Scientific Literature